mefenacet_CONF65_water

Title:	mefenacet_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367474
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
mefenacet_CONF65_water
S	1.847086	2.765433	1.023815
O	-0.595331	2.261416	0.280509
O	-0.963901	-0.205616	1.136642
N	-2.605402	-0.695474	-0.352611
N	1.097524	1.176205	-0.889114
C	-2.735006	-2.032231	0.112239
C	-1.682851	0.118561	0.205147
C	-1.590433	1.513967	-0.394135
C	3.081157	1.942686	0.114554
C	2.476075	1.137600	-0.863555
C	-3.325743	-0.320159	-1.564446
C	-3.052491	-2.294116	1.440945
C	-2.577545	-3.086297	-0.780726
C	0.664135	1.963685	0.021245
C	4.457720	2.009239	0.265245
C	3.278937	0.379576	-1.710528
C	-3.195770	-3.604743	1.871265
C	-2.737583	-4.394823	-0.346716
C	5.239827	1.246222	-0.587025
C	4.654104	0.440700	-1.564950
C	-3.040662	-4.659201	0.981162
H	-1.400127	1.483693	-1.468947
H	-2.522506	2.057457	-0.233197
H	-3.751656	0.677539	-1.474827
H	-4.156704	-1.004595	-1.706085
H	-2.692152	-0.357318	-2.450976
H	-3.203211	-1.480385	2.137408
H	-2.330896	-2.889306	-1.816556
H	4.912278	2.632989	1.023321
H	2.826759	-0.245481	-2.469267
H	-3.441513	-3.800098	2.906784
H	-2.616969	-5.207767	-1.050498
H	6.316679	1.277351	-0.490182
H	5.284762	-0.145843	-2.219688
H	-3.160352	-5.679680	1.319992

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.745657
S1	C9	1.739712
O2	C14	1.319892
O2	C8	1.415646
O3	C7	1.220517
N4	C7	1.350869
N4	C6	1.421197
N4	C11	1.458868
N5	C10	1.379328
N5	C14	1.279337
C6	C12	1.390985
C6	C13	1.390408
C7	C8	1.521459
C8	H22	1.091950
C8	H23	1.090891
C9	C15	1.386385
C9	C10	1.403918
C10	C16	1.391600
C11	H26	1.090300
C11	H24	1.088501
C11	H25	1.085822
C12	H27	1.081636
C12	C17	1.386884
C13	H28	1.082860
C13	C18	1.387882
C15	H29	1.081835
C15	C19	1.385731
C16	C20	1.384201
C16	H30	1.082056
C17	C21	1.388605
C17	H31	1.082060
C18	C21	1.387448
C18	H32	1.082005
C19	H33	1.081646
C19	C20	1.395806
C20	H34	1.081871
C21	H35	1.081901

Solvation input


CPCM Dielectric	-0.04179712Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38367159	Eh
Nuclear Repulsion	1690.83858841	Eh
Electronic Energy	-2967.22226000	Eh
One Electron Energy	-5103.87139156	Eh
Two Electron Energy	2136.64913155	Eh
Potential Energy	-2548.35866968	Eh
Kinetic Energy	1271.97499809	Eh
Virial Ratio	2.00346601
Dispersion correction	-0.014499119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.49876	7.91768	-1.58109
y	-11.93224	11.89421	-0.03803
z	-7.35604	5.64073	-1.71531
μ [Debye]			5.93039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38367159	Eh
Final Single Point Energy	-1276.39817071
CPCM Dielectric	-0.04179712	Eh
Nuclear Repulsion	1690.83858841	Eh
Dispersion correction	-0.014499119	Eh

Report data

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